CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5659 (2424)

Formula C₃₁H₆₄

MW 436.85

InChIKey IUJAMGNYPWYUPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 28

Unbranched_Chain 31

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 17.3

logP 12.3391

PSA 0

MR 151.131

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.02874

PM7_Total_Energy_ev -4675.54879

PM7_Electronic_Energy_ev -49855.2591

PM7_Dipole_Debye 0.06207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.729

PM7_LUMO_Energy_ev 3.813

PM7_COSMO_Area_square_ang 563.4

PM7_COSMO_Volue_cubic_ang 707.83

PM7_Electron_Affinity_ev -3.813

PM7_Ionization_Energy_ev 10.729

PM7_Energy_Gap_ev 14.542

PM7_Global_Hardness_ev 7.271

PM7_Global_Softness_ev 0.13753266400770184

PM7_Chemical_Potential_ev -3.458

PM7_Electronigativity_ev 3.458

PM7_Back_Donation_Energy_ev -1.81775

PM7_Electrophilicity_ev 0.8222915692476963

OPENEYE_Name hentriacontane

SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI 1/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

InChI_3D 1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:;29,1,0;0,1,0;28,1,0;1,1,0;27,1,0;2,1,0;26,1,0;3,1,0;25,1,0;4,1,0;24,1,0;5,1,0;23,1,0;6,1,0;22,1,0;7,1,0;21,1,0;8,1,0;20,1,0;9,1,0;19,1,0;10,1,0;18,1,0;11,1,0;17,1,0;12,1,0;16,1,0;13,1,0;15,1,0;14,1,0;.5,0,0;0,-.5,0;-.5,0,0;29,1.5,0;29,.5,0;29.5,1,0;0,1.5,0;-.5,1,0;28,.5,0;28,1.5,0;1,1.5,0;1,.5,0;27,.5,0;27,1.5,0;2,1.5,0;2,.5,0;26,.5,0;26,1.5,0;3,1.5,0;3,.5,0;25,.5,0;25,1.5,0;4,1.5,0;4,.5,0;24,.5,0;24,1.5,0;5,1.5,0;5,.5,0;23,.5,0;23,1.5,0;6,1.5,0;6,.5,0;22,.5,0;22,1.5,0;7,1.5,0;7,.5,0;21,.5,0;21,1.5,0;8,1.5,0;8,.5,0;20,.5,0;20,1.5,0;9,1.5,0;9,.5,0;19,.5,0;19,1.5,0;10,1.5,0;10,.5,0;18,.5,0;18,1.5,0;11,1.5,0;11,.5,0;17,.5,0;17,1.5,0;12,1.5,0;12,.5,0;16,.5,0;16,1.5,0;13,1.5,0;13,.5,0;15,.5,0;15,1.5,0;14,1.5,0;14,.5,0;

Duplicates ChEBI5659

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5659.sdf

Formula	C₃₁H₆₄
MW	436.85
InChIKey	IUJAMGNYPWYUPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	28
Unbranched_Chain	31
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	17.3
logP	12.3391
PSA	0
MR	151.131
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.02874
PM7_Total_Energy_ev	-4675.54879
PM7_Electronic_Energy_ev	-49855.2591
PM7_Dipole_Debye	0.06207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.729
PM7_LUMO_Energy_ev	3.813
PM7_COSMO_Area_square_ang	563.4
PM7_COSMO_Volue_cubic_ang	707.83
PM7_Electron_Affinity_ev	-3.813
PM7_Ionization_Energy_ev	10.729
PM7_Energy_Gap_ev	14.542
PM7_Global_Hardness_ev	7.271
PM7_Global_Softness_ev	0.13753266400770184
PM7_Chemical_Potential_ev	-3.458
PM7_Electronigativity_ev	3.458
PM7_Back_Donation_Energy_ev	-1.81775
PM7_Electrophilicity_ev	0.8222915692476963
OPENEYE_Name	hentriacontane
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI	1/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChI_3D	1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:;29,1,0;0,1,0;28,1,0;1,1,0;27,1,0;2,1,0;26,1,0;3,1,0;25,1,0;4,1,0;24,1,0;5,1,0;23,1,0;6,1,0;22,1,0;7,1,0;21,1,0;8,1,0;20,1,0;9,1,0;19,1,0;10,1,0;18,1,0;11,1,0;17,1,0;12,1,0;16,1,0;13,1,0;15,1,0;14,1,0;.5,0,0;0,-.5,0;-.5,0,0;29,1.5,0;29,.5,0;29.5,1,0;0,1.5,0;-.5,1,0;28,.5,0;28,1.5,0;1,1.5,0;1,.5,0;27,.5,0;27,1.5,0;2,1.5,0;2,.5,0;26,.5,0;26,1.5,0;3,1.5,0;3,.5,0;25,.5,0;25,1.5,0;4,1.5,0;4,.5,0;24,.5,0;24,1.5,0;5,1.5,0;5,.5,0;23,.5,0;23,1.5,0;6,1.5,0;6,.5,0;22,.5,0;22,1.5,0;7,1.5,0;7,.5,0;21,.5,0;21,1.5,0;8,1.5,0;8,.5,0;20,.5,0;20,1.5,0;9,1.5,0;9,.5,0;19,.5,0;19,1.5,0;10,1.5,0;10,.5,0;18,.5,0;18,1.5,0;11,1.5,0;11,.5,0;17,.5,0;17,1.5,0;12,1.5,0;12,.5,0;16,.5,0;16,1.5,0;13,1.5,0;13,.5,0;15,.5,0;15,1.5,0;14,1.5,0;14,.5,0;
Duplicates	ChEBI5659
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5659.sdf